[(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate

C12H14FNO — CID 156524157

IUPAC[(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate
SMILESCC[C@@H](OC#N)c1ccc(F)c(C)c1C
InChIInChI=1S/C12H14FNO/c1-4-12(15-7-14)10-5-6-11(13)9(3)8(10)2/h5-6,12H,4H2,1-3H3/t12-/m1/s1
InChIKeySIUWLLVMVPZJFV-GFCCVEGCSA-N
MW207.25 g/mol
LogP3.39
Rot. Bonds3

About [(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate

[(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate (PubChem CID 156524157) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is [(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate.

Molecular Properties

Compound Name[(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate
PubChem CID156524157
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name[(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate
SMILESCC[C@@H](OC#N)c1ccc(F)c(C)c1C
InChIInChI=1S/C12H14FNO/c1-4-12(15-7-14)10-5-6-11(13)9(3)8(10)2/h5-6,12H,4H2,1-3H3/t12-/m1/s1
InChIKeySIUWLLVMVPZJFV-GFCCVEGCSA-N
XLogP3.39
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate
CID 156524535
2,3-difluoro-4-(1-propoxypropyl)benzonitrile
CID 45108196
3-[(1R)-1-aminopropyl]-6-fluoro-2-hydroxybenzonitrile
CID 55275570
4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile
CID 167167917
1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene
CID 139403065
1,4-difluoro-2-(fluoromethyl)-3-methylbenzene
CID 130885919
2-(2,3-difluoro-4-hydroxyphenyl)butanenitrile
CID 130134583
6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile
CID 171031844
4-bromo-1,2-bis(1-methoxypropyl)benzene
CID 68654874
(1R)-1-(3-fluoro-2-methylphenyl)propan-1-amine
CID 45072383
3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
CID 130742147
6-[(1R)-1-aminobutyl]-3-fluoro-2-methylphenol
CID 55274846

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate?
The IUPAC name of [(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate (CID 156524157) is [(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate.
What is the SMILES notation for [(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate?
The canonical SMILES for [(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate is CC[C@@H](OC#N)c1ccc(F)c(C)c1C.
What is the InChIKey of [(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate?
The InChIKey is SIUWLLVMVPZJFV-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14FNO/c1-4-12(15-7-14)10-5-6-11(13)9(3)8(10)2/h5-6,12H,4H2,1-3H3/t12-/m1/s1.
What are the key properties of [(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate?
[(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate has a molecular weight of 207.25 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate is sourced from PubChem (CID 156524157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).